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	hartrees
Energy at 0K	-245.969109
Energy at 298.15K
HF Energy	-245.969109
Nuclear repulsion energy	161.430164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3228	3186	0.35	131.37	0.11	0.20
2	A'	3203	3161	0.08	65.55	0.62	0.76
3	A'	3179	3138	1.75	92.97	0.36	0.53
4	A'	1548	1527	9.40	4.58	0.01	0.02
5	A'	1419	1401	27.25	33.17	0.22	0.37
6	A'	1363	1345	4.29	5.19	0.03	0.05
7	A'	1214	1198	3.95	18.39	0.08	0.14
8	A'	1119	1104	19.63	6.52	0.26	0.41
9	A'	1092	1078	8.57	10.99	0.04	0.08
10	A'	1022	1009	10.03	2.45	0.71	0.83
11	A'	919	907	7.60	2.81	0.73	0.84
12	A'	900	889	1.00	0.45	0.54	0.70
13	A'	813	803	20.16	5.53	0.13	0.23
14	A"	882	871	5.93	0.19	0.75	0.86
15	A"	838	827	0.37	0.64	0.75	0.86
16	A"	755	746	61.33	0.18	0.75	0.86
17	A"	632	624	2.30	0.15	0.75	0.86
18	A"	596	588	12.24	0.34	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.367
C2	0.621	-0.963
C3	0.000	1.131
N4	-0.693	-0.999
O5	-1.098	0.349
H6	2.155	0.695
H7	1.169	-1.896
H8	-0.180	2.196

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4226	1.3618	2.2761	2.2250	1.0788	2.2637	2.2486
C2	1.4226		2.1835	1.3146	2.1615	2.2584	1.0830	3.2589
C3	1.3618	2.1835		2.2401	1.3479	2.1988	3.2452	1.0807
N4	2.2761	1.3146	2.2401		1.4072	3.3140	2.0672	3.2367
O5	2.2250	2.1615	1.3479	1.4072		3.2711	3.1904	2.0632
H6	1.0788	2.2584	2.1988	3.3140	3.2711		2.7724	2.7763
H7	2.2637	1.0830	3.2452	2.0672	3.1904	2.7724		4.3095
H8	2.2486	3.2589	1.0807	3.2367	2.0632	2.7763	4.3095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.457	C1	C2	H7	128.722
C1	C3	O5	110.398	C1	C3	H8	133.712
C2	C1	C3	103.270	C2	C1	H6	128.550
C2	N4	O5	105.100	C3	C1	H6	128.180
C3	O5	N4	108.775	N4	C2	H7	118.820
O5	C3	H8	115.890

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.037
2	C	0.290
3	C	0.249
4	N	-0.532
5	O	-0.403
6	H	0.138
7	H	0.146
8	H	0.149

	x	y	z	Total
	2.541	1.493	0.000	2.947
CHELPG
AIM
ESP

	x	y	z
x	7.287	-0.055	0.000
y	-0.055	8.022	0.000
z	0.000	0.000	4.601

<r²>	77.429
(<r²>)^1/2	8.799

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)